ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate

C13H11NO5 — CID 10515540

IUPACethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate
SMILESCCOC(=O)O/C=C1\N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H11NO5/c1-2-17-13(16)18-8-10-12(15)19-11(14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeySOQZUGGPAISIMS-NTMALXAHSA-N
MW261.23 g/mol
LogP2.00
Rot. Bonds3

About ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate

ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate (PubChem CID 10515540) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate.

Molecular Properties

Compound Nameethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate
PubChem CID10515540
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Nameethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate
SMILESCCOC(=O)O/C=C1\N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H11NO5/c1-2-17-13(16)18-8-10-12(15)19-11(14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeySOQZUGGPAISIMS-NTMALXAHSA-N
XLogP2.00
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 7033212
ethyl 2,4-dimethyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 9051991
(4Z)-4-(3-methylbut-2-enylidene)-2-phenyl-1,3-oxazol-5-one
CID 42603547
(4Z)-4-(chloromethylidene)-2-phenyl-1,3-oxazol-5-one
CID 5369649
(4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one
CID 876956
(4Z)-4-(2-methylpropylidene)-2-phenyl-1,3-oxazol-5-one
CID 5369550
[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19665352
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
[4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19665311
methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate
CID 17453114
(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1020366
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027

Frequently Asked Questions

What is the IUPAC name of ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate?
The IUPAC name of ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate (CID 10515540) is ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate.
What is the SMILES notation for ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate?
The canonical SMILES for ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate is CCOC(=O)O/C=C1\N=C(c2ccccc2)OC1=O.
What is the InChIKey of ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate?
The InChIKey is SOQZUGGPAISIMS-NTMALXAHSA-N. The full InChI is InChI=1S/C13H11NO5/c1-2-17-13(16)18-8-10-12(15)19-11(14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-.
What are the key properties of ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate?
ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate has a molecular weight of 261.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate is sourced from PubChem (CID 10515540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).